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排序方式: 共有143条查询结果,搜索用时 78 毫秒
1.
Baptiste Demoulin Margherita Maiuri Tetyana Berbasova Prof. James H. Geiger Prof. Babak Borhan Prof. Marco Garavelli Prof. Giulio Cerullo Prof. Ivan Rivalta 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(66):16389-16400
Artificial biomimetic chromophore-protein complexes inspired by natural visual pigments can feature color tunability across the full visible spectrum. However, control of excited state dynamics of the retinal chromophore, which is of paramount importance for technological applications, is lacking due to its complex and subtle photophysics/photochemistry. Here, ultrafast transient absorption spectroscopy and quantum mechanics/molecular mechanics simulations are combined for the study of highly tunable rhodopsin mimics, as compared to retinal chromophores in solution. Conical intersections and transient fluorescent intermediates are identified with atomistic resolution, providing unambiguous assignment of their ultrafast excited state absorption features. The results point out that the electrostatic environment of the chromophore, modified by protein point mutations, affects its excited state properties allowing control of its photophysics with same power of chemical modifications of the chromophore. The complex nature of such fine control is a fundamental knowledge for the design of bio-mimetic opto-electronic and photonic devices. 相似文献
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Yu. A. Titov A. M. Sych A. N. Sokolov V. Ya. Markiv N. M. Belyavina A. A. Kapshuk 《高压研究》2013,33(3-4):175-181
Abstract The crystal structure of the metastable LaNbO4 high-pressure modification (HPM) has been studied by X-ray powder diffraction. It was found that the crystal structure of HPM LaNbO4 belongs to- the room temperature BaMCF4 -type structure (space group Cmc21, a = 3,941(1)Å, b= 14,460(4) Å, c = 5,681(2) Å, Z = 4). 相似文献
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Béchir Rezgui Abel Sibai Tetyana Nychyporuk Mustapha Lemiti Georges Brémond 《Journal of luminescence》2009,129(12):1744-582
Silicon nitride (SiNx) films were prepared with a gas mixture of SiH4 and NH3 on Si wafers using the plasma-enhanced chemical vapor deposition (PECVD) method. High-resolution transmission electron microscopy and infrared absorption have been used to reveal the existence of the Si quantum dots (Si QDs) and to determine the chemical composition of the silicon nitride layers. The optical properties of these structures were studied by photoluminescence (PL) spectroscopy and indicate that emission mechanisms are dominated by confined excitons within Si QDs. The peak position of PL could be controlled in the wavelength range from 1.5 to 2.2 eV by adjusting the flow rates of ammonia and silane gases. Absorbance spectra obtained in the transmission mode reveal optical absorption from Si QDs, which is in good correlation with PL properties. These results have implications for future nanomaterial deposition controlling and device applications. 相似文献
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Nonlinear free vibration of functionally graded shallow shells with complex planform is investigated using the R-functions method and variational Ritz method. The proposed method is developed in the framework of the first-order shear deformation shallow shell theory. Effect of transverse shear strains and rotary inertia is taken into account. The properties of functionally graded materials are assumed to be varying continuously through the thickness according to a power law distribution. The Rayleigh–Ritz procedure is applied to obtain the frequency equation. Admissible functions are constructed by the R-functions theory. To implement the proposed approach, the corresponding software has been developed. Comprehensive numerical results for three types of shallow shells with positive, zero and negative curvature with complex planform are presented in tabular and graphical forms. The convergence of the natural frequencies with increasing number of admissible functions has been checked out. Effect of volume fraction exponent, geometry of a shape and boundary conditions on the natural and nonlinear frequencies is brought out. For simply supported rectangular FG shallow shells, the results obtained are compared with those available in the literature. Comparison demonstrates a good accuracy of the approach proposed. 相似文献
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Andrii I Trypolskyi Tetyana M Gurnyk Peter E. Strizhak 《Chemical physics letters》2008,460(4-6):492-494
We present an approach establishing a relation between the activation energy of heterogeneous catalytic processes and the fractal dimension of a catalyst. The approach is verified by experimental study of the CO oxidation on various porous silica and zeolite NaX. The fractal dimension of a catalyst (DF) was calculated from the nitrogen adsorption isotherms. Our results indicate that the activation energy increases with increasing the fractal dimension of a catalyst. We show a good correspondence between theoretical and experimental results. 相似文献
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Potassium-mirror reduction of tetracyanoethylene (TCNE) acceptor in tetrahydrofuran affords K(THF)2 TCNE salt (1) showing double TCNE/K chains assembled via unusual μ3-TCNE-bridging of potassium cations. These parallel ladder-type chains are further tethered by pairs of THF bridges between potassium centers and by intermolecular π-bonding in (TCNE)22? dimers, and this results in formation of quasi-2-D coordination networks. In the presence of crown-ether ligand, the same potassium-mirror reduction lead to formation of [K(18-crown-6)(THF)2]TCNE salt (2) in which monomeric tetracyanoethylene anion-radicals are positioned between bulky [K+(18-crown-6)(THF)2] counter-ions. In comparison, crystallization of tetracyanoethylene anion-radicals with K+(18-crown-6) counter-ions in dichloromethane affords K(18-crown-6)TCNE salt (3) consisting of 1-D chains with 1,2-(N,N’)-TCNE bindings of potassium cations (nested in the crown-ether cavities). Temperature-dependent magnetic susceptibility study revealed essentially isolated tetracyanoethylene anion-radicals (S = 1/2) in this 1-D coordination polymer. 相似文献
10.
Vladimir M. Gun’ko Waldemar Tomaszewski Tetyana V. Krupska Konstantin V. Turov Roman Leboda Vladimir V. Turov 《Central European Journal of Chemistry》2014,12(4):509-518
To prepare nitrocellulose (NC), microcrystalline cellulose was treated in a mixture of nitric and sulfuric acids. Prepared NC containing a small amount of acids was studied at a different hydration degree (h = 10–1000 mg g?1) in different dispersion media (chloroform-d, acetone-d6 or their mixtures) using low-temperature 1H NMR spectroscopy. The hydration degree and the presence of residual acids affected the temperature dependence of the chemical shifts of proton resonance of water bound to NC. The Gibbs free energy of bound water became less negative with increasing hydration rate. The chloroform and acetone media affect the behavior of bound-to-NC water unfrozen at T<273 K differently. Quantum chemical calculations were performed using ab initio (HF/6-31G(d,p)), DFT (B3LYP/6-31G(d,p)) and semiempirical PM7 methods to analyze the interfacial behavior of water interacting with NC containing residual amounts of nitric and sulfuric acids. 相似文献